Structure of PDB 1ta6 Chain A Binding Site BS02

Receptor Information
>1ta6 Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQ
ELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERN
IEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRE
TAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRIT
DNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCD
RDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID177
InChIInChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
InChIKeyBMHVHOJXEQTIEA-SIKLNZKXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)C3CCCCC3
OpenEye OEToolkits 1.7.0CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N)Cl
CACTVS 3.370CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3
OpenEye OEToolkits 1.7.0CCNC(=O)COc1ccc(cc1CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl
ACDLabs 12.01O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3
FormulaC24 H35 Cl N4 O4
Name1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
ChEMBLCHEMBL42039
DrugBankDB06869
ZINCZINC000003831796
PDB chain1ta6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ta6 Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 Y60A S195 V213 S214 W215 G216 G219 F227
Binding residue
(residue number reindexed from 1)		H69 Y73 S223 V243 S244 W245 G246 G248 F257
Annotation score1
Binding affinityMOAD: Ki=0.74nM
PDBbind-CN: -logKd/Ki=9.13,Ki=0.74nM
BindingDB: Ki=0.74nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H69 D125 E220 G221 D222 S223 G224
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ta6, PDBe:1ta6, PDBj:1ta6
PDBsum1ta6
PubMed9703466
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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